<?xml version="1.0" encoding="utf-8"?>
<rss version="2.0" xmlns:atom="http://www.w3.org/2005/Atom">
	<channel>
		<atom:link href="http://sobereva.com/wfnbbs/extern.php?action=feed&amp;tid=1618&amp;type=rss" rel="self" type="application/rss+xml" />
		<title><![CDATA[Multiwfn forum / Computation of solvation energy]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1618</link>
		<description><![CDATA[The most recent posts in Computation of solvation energy.]]></description>
		<lastBuildDate>Thu, 27 Feb 2025 20:56:14 +0000</lastBuildDate>
		<generator>FluxBB</generator>
		<item>
			<title><![CDATA[Re: Computation of solvation energy]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4937#p4937</link>
			<description><![CDATA[<p>Dear Tian,<br />Your very valuable guidance is highly appreciated.</p><p>Sincerely yours,<br />Saeed</p>]]></description>
			<author><![CDATA[dummy@example.com (saeed_E)]]></author>
			<pubDate>Thu, 27 Feb 2025 20:56:14 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4937#p4937</guid>
		</item>
		<item>
			<title><![CDATA[Re: Computation of solvation energy]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4936#p4936</link>
			<description><![CDATA[<p>The original SMD paper is sufficient</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Thu, 27 Feb 2025 17:35:05 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4936#p4936</guid>
		</item>
		<item>
			<title><![CDATA[Re: Computation of solvation energy]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4929#p4929</link>
			<description><![CDATA[<p>Dear Tian,</p><p>Thank you very very much for, like always, your highly valuable confirmation.</p><p>Please, if possible, let me request a reference regarding the reasonableness and valuability of the M06-2X/6-31G(d) level for the calculation of solvation energy.</p><p>Indeed, I need a reference (to be cited in the manuscript) in which the specific performance of the SMD solvation model as well as M06-2X/6-31G(d) level for the computation of solvation energy is addressed. I do not know whether the original SMD paper of Truhlar is sufficient or if there are some more appropriate references I am not aware of.</p><p>Sincerely,<br />Saeed</p>]]></description>
			<author><![CDATA[dummy@example.com (saeed_E)]]></author>
			<pubDate>Tue, 25 Feb 2025 19:35:45 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4929#p4929</guid>
		</item>
		<item>
			<title><![CDATA[Re: Computation of solvation energy]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4925#p4925</link>
			<description><![CDATA[<p>Dear Saeed,</p><p>You can use def2-SV(P) for the elements not supported by 6-31G(d), it is fully acceptable.</p><p>Best,</p><p>Tian</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Tue, 25 Feb 2025 16:24:29 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4925#p4925</guid>
		</item>
		<item>
			<title><![CDATA[Computation of solvation energy]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4924#p4924</link>
			<description><![CDATA[<p>Dear Tian,</p><p>I hope you are doing well and all goes best with you.</p><p>If you kindly let me, I am respectfully going to ask a question regarding computation of salvation energy, Delta_E_solvation.<br />You know much better than me that Prof. &quot;Truhlar&quot; recommended using M06-2X/6-31G(d) computational level in conjunction with the SMD solvation model to compute solvation energy for chemical compounds in a very accurate manner whose results are very close to the experimental values. <br />Please suppose a compound including some elements for which 6-31G(d) basis set is not defined. In such cases, as you recommended in the long past (if I am not wrong), the def2-SV(P) could safely be used instead of 6-31G(d) basis hoping results are still satisfactory. Do you quite confirm the reasonableness of this statement?</p><p>In advance, your kind attention is highly appreciated.</p><p>Sincerely,<br />Saeed</p>]]></description>
			<author><![CDATA[dummy@example.com (saeed_E)]]></author>
			<pubDate>Tue, 25 Feb 2025 11:52:22 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4924#p4924</guid>
		</item>
	</channel>
</rss>
